Sinhué López-Moreno , Andres Tellez-Mora , Jose Mejía-López , Esther Elena Hernández-Vázquez , Aldo H. Romero , Jose Luis Morán-López
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引用次数: 0
Abstract
We conducted a first-principles study of FeCl, focusing on the significance of strong electron correlations using the GGA+ approximation and van der Waals (vdW) interactions to enhance the description of its physicochemical properties. Our results provide an excellent characterization of both the bulk CdCl-type structure and the 2D phase 1T crystal structure. We found that both phases were elastically and dynamically stable, showing good agreement with the experimental data from IR, Raman, inelastic neutron scattering, and magnetic measurements. The impact of the FeCl dimensionality is discussed in detail. Additionally, we investigated the less-explored distorted 1T phase (1T’), where structural distortions introduce anisotropies that notably affect its properties. Moreover, our analysis of the magnon spectrum aligns with the recently characterized magnetic properties of the FM 1T phase. Simultaneously, magnetic anisotropy calculations revealed that the 1T’ configuration exhibits greater stability in the presence of an external magnetic field.
期刊介绍:
The Journal of Physics and Chemistry of Solids is a well-established international medium for publication of archival research in condensed matter and materials sciences. Areas of interest broadly include experimental and theoretical research on electronic, magnetic, spectroscopic and structural properties as well as the statistical mechanics and thermodynamics of materials. The focus is on gaining physical and chemical insight into the properties and potential applications of condensed matter systems.
Within the broad scope of the journal, beyond regular contributions, the editors have identified submissions in the following areas of physics and chemistry of solids to be of special current interest to the journal:
Low-dimensional systems
Exotic states of quantum electron matter including topological phases
Energy conversion and storage
Interfaces, nanoparticles and catalysts.